Chemical Properties of 4-Methoxybenzoic acid, 3-bromobenzyl ester

InChI

InChI=1S/C15H13BrO3/c1-18-14-7-5-12(6-8-14)15(17)19-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3

InChI Key

NFHOQWKGIXYHQM-UHFFFAOYSA-N

Formula

C15H13BrO3

SMILES

COc1ccc(C(=O)OCc2cccc(Br)c2)cc1

Molecular Weight¹

321.17

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[260.00; 585.74]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			9.14100e+00
Coefficient B			1.07222e+00
Coefficient C			-5.86320e-04
Coefficient D			9.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	260.00	J/mol×K	273.00	Calculated Property
Cp,gas	319.10	J/mol×K	353.78	Calculated Property
Cp,gas	371.80	J/mol×K	434.56	Calculated Property
Cp,gas	418.40	J/mol×K	515.33	Calculated Property
Cp,gas	459.17	J/mol×K	596.11	Calculated Property
Cp,gas	494.40	J/mol×K	676.89	Calculated Property
Cp,gas	524.39	J/mol×K	757.67	Calculated Property
Cp,gas	549.42	J/mol×K	838.44	Calculated Property
Cp,gas	569.77	J/mol×K	919.22	Calculated Property
Cp,gas	585.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006629; 0.0001065]	Pa×s	[461.05; 698.02]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.27060e+01
Coefficient B			2.48375e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			461.05
Temperature range, max.			698.02
η	0.0006629	Pa×s	461.05	Calculated Property
η	0.0004955	Pa×s	487.38	Calculated Property
η	0.0003816	Pa×s	513.71	Calculated Property
η	0.0003015	Pa×s	540.04	Calculated Property
η	0.0002434	Pa×s	566.37	Calculated Property
η	0.0002003	Pa×s	592.70	Calculated Property
η	0.0001676	Pa×s	619.03	Calculated Property
η	0.0001423	Pa×s	645.36	Calculated Property
η	0.0001224	Pa×s	671.69	Calculated Property
η	0.0001065	Pa×s	698.02	Calculated Property

Similar Compounds

Find more compounds similar to 4-Methoxybenzoic acid, 3-bromobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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